Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QKX-11.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7
poly-Ala A
A
A
A
A
A
A

Grey: Restrictive positions; only 1 or 2 residues predicted after FoldX analysis

Yellow: Tolerant positions; more than 10 residues predicted after FoldX analysis

 

WT ligand    

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Intraclash 10.107 ΔGbinding 3.586
TOTAL
 13.693
Backbone Hb -1.737 Cis_bond 0.000
Sidechain Hb -1.775 Torsional clash 1.173
Van der Waals -4.991 Backbone clash 0.014
Electrostatics 0.027 Helix dipole 0.000
Solvation Polar 6.705 Water bridges 0.000
Solvation Hyd -6.495 Disulfide 0.000
VdW clashes 5.117 Electrost. Kon 0.058
Entropy sc 1.778 Part.cov.bonds 0.000
Entropy mc

3.727

 ΔGstability

58.896
       

Predicted ligand sequences for model [SHO1_1QKX-11.PDB]

(from FoldX scoring matrices).
If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence).
 
  SHO1_1QKX-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 WDWKHER 0.0
2 MDWKHER 0.02
3 WDRKHER 0.12
4 MDRKHER 0.13
5 WDPKHER 0.18
6 MDPKHER 0.19
7 WDKKHER 0.21
8 MDKKHER 0.22
9 WEWKHER 0.24
10 MEWKHER 0.26
11 WERKHER 0.36
12 MERKHER 0.38
13 WDWKHPR 0.41
14 WEPKHER 0.42
15 WDWKHEM 0.43
16 MDWKHPR 0.43
17 YDWKHER 0.44
18 MEPKHER 0.44
19 KDWKHER 0.45
20 MDWKHEM 0.45
21 WEKKHER 0.45
22 MEKKHER 0.47
23 WDRKHPR 0.53
24 MDRKHPR 0.54
25 YDRKHER 0.55
26 WDRKHEM 0.55
27 KDRKHER 0.57
28 MDRKHEM 0.57
29 WDPKHPR 0.59
30 MDPKHPR 0.6
31 YDPKHER 0.61
32 WDPKHEM 0.61
33 WDKKHPR 0.62
34 MDPKHEM 0.63
35 KDPKHER 0.63
36 WDKKHEM 0.64
37 MDKKHPR 0.64
38 YDKKHER 0.65
39 WEWKHPR 0.65
40 MDKKHEM 0.66
41 KDKKHER 0.66
42 MEWKHPR 0.67
43 WEWKHEM 0.68
44 YEWKHER 0.68
45 MEWKHEM 0.69
46 KEWKHER 0.69
47 WERKHPR 0.77
48 MERKHPR 0.79
49 YERKHER 0.8
50 WERKHEM 0.8
51 MERKHEM 0.81
52 KERKHER 0.81
53 WEPKHPR 0.83
54 WDWKHPM 0.84
55 MEPKHPR 0.85
56 YDWKHPR 0.85
57 WEPKHEM 0.86
58 YEPKHER 0.86
59 WEKKHPR 0.86
60 MDWKHPM 0.86
61 KDWKHPR 0.86
62 YDWKHEM 0.87
63 KEPKHER 0.87
64 MEPKHEM 0.87
65 MEKKHPR 0.88
66 KDWKHEM 0.88
67 YEKKHER 0.89
68 WEKKHEM 0.89
69 KEKKHER 0.9
70 MEKKHEM 0.9
71 WDRKHPM 0.96
72 YDRKHPR 0.96
73 KDRKHPR 0.98
74 MDRKHPM 0.98
75 YDRKHEM 0.99
76 KDRKHEM 1.0
77 WDPKHPM 1.02
78 YDPKHPR 1.02
79 KDPKHPR 1.04
80 MDPKHPM 1.04
81 YDPKHEM 1.05
82 WDKKHPM 1.05
83 YDKKHPR 1.05
84 KDPKHEM 1.06
85 KDKKHPR 1.07
86 MDKKHPM 1.07
87 YDKKHEM 1.08
88 WEWKHPM 1.09
89 YEWKHPR 1.09
90 KDKKHEM 1.09
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MEKKHER

7.33

-6.0

1.33
2 WDKKHER

7.39

-5.7

1.69
3 MDRKHPR

8.07

-6.26

1.81
4 KDRKHER

7.99

-5.94

2.05
5 WDPKHPR

8.09

-5.94

2.15
6 KDWKHER

7.37

-5.13

2.24
7 MEPKHER

6.06

-3.8

2.26
8 WERKHER

8.29

-5.9

2.39
9 MDKKHER

7.6

-5.2

2.4
10 MDRKHER

7.44

-4.97

2.47
11 MDPKHPR

8.08

-5.55

2.53
12 MDWKHPR

7.44

-4.74

2.7
13 WDRKHPR

8.16

-5.38

2.78
14 MERKHER

7.31

-4.39

2.92
15 MDRKHEM

6.81

-3.83

2.98
16 MDWKHER

8.04

-5.02

3.02
17 WDWKHEM

6.39

-3.04

3.35
18 WDRKHER

8.0

-4.63

3.37
19 MDPKHER

8.11

-4.71

3.4
20 MDWKHEM

6.64

-3.18

3.46
21 WDPKHER

7.6

-4.09

3.51
22 WEPKHER

6.97

-3.45

3.52
23 MEWKHER

7.48

-3.76

3.72
24 YDWKHER

8.23

-4.36

3.87
25 WDWKHER

8.57

-4.36

4.21
26 WEKKHER

7.86

-3.61

4.25
27 WDWKHPR

7.96

-3.66

4.3
28 WEWKHER

8.74

-4.37

4.37
29 YDRKHER

8.3

-3.79

4.51
30 WDRKHEM

7.3

-2.58

4.72

 NOTE: No more than 10 sequences can be selected for new calculations.

If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence.

NOTE: No more than 10 sequences can be selected for new calculations.

If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence.

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